REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1y71_1_B DATA FIRST_RESID 4 DATA SEQUENCE TFEIGEIVTG IYKTGKYIGE VTNSRPGSYV VKVLAVLKHP VQGXXXXXXX DATA SEQUENCE XXXXXFHERR ALAFREQTNI PEQXVKKYEG EIPDYTESLK LALETQXNSF DATA SEQUENCE SEDDSPFAER SLETLQQLKK DYKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.278 174.700 -0.703 0.000 1.109 4 T CA 0.000 61.844 62.100 -0.426 0.000 1.349 4 T CB 0.000 68.788 68.868 -0.133 0.000 0.612 5 F N 1.852 121.804 119.950 0.003 0.000 2.547 5 F HA 0.488 5.030 4.527 0.026 0.000 0.316 5 F C 0.533 176.322 175.800 -0.019 0.000 1.121 5 F CA -1.089 56.819 58.000 -0.154 0.000 0.911 5 F CB 1.811 40.478 39.000 -0.555 0.000 1.179 5 F HN 0.602 nan 8.300 nan 0.000 0.443 6 E N 2.779 123.077 120.200 0.163 0.000 2.283 6 E HA 0.468 4.819 4.350 0.003 0.000 0.267 6 E C -0.469 176.192 176.600 0.102 0.000 1.045 6 E CA -0.754 55.720 56.400 0.123 0.000 0.884 6 E CB 1.900 31.647 29.700 0.079 0.000 1.106 6 E HN 0.569 nan 8.360 nan 0.000 0.408 7 I N 1.808 122.434 120.570 0.093 0.000 2.752 7 I HA -0.017 4.155 4.170 0.003 0.000 0.289 7 I C 1.323 177.465 176.117 0.042 0.000 1.197 7 I CA 1.916 63.256 61.300 0.066 0.000 1.432 7 I CB 0.064 38.098 38.000 0.056 0.000 1.359 7 I HN 1.046 nan 8.210 nan 0.000 0.571 8 G N 4.484 113.300 108.800 0.026 0.000 2.234 8 G HA2 -0.275 3.687 3.960 0.003 0.000 0.235 8 G HA3 -0.275 3.687 3.960 0.003 0.000 0.235 8 G C 0.272 175.181 174.900 0.015 0.000 0.997 8 G CA 0.073 45.184 45.100 0.017 0.000 0.623 8 G HN 0.681 nan 8.290 nan 0.000 0.514 9 E N 1.370 121.580 120.200 0.016 0.000 2.376 9 E HA 0.353 4.705 4.350 0.003 0.000 0.266 9 E C 0.591 177.177 176.600 -0.023 0.000 1.009 9 E CA -0.630 55.776 56.400 0.011 0.000 0.902 9 E CB 0.184 29.907 29.700 0.038 0.000 0.972 9 E HN 0.185 nan 8.360 nan 0.000 0.439 10 I N 6.220 126.793 120.570 0.006 0.000 2.416 10 I HA 0.115 4.287 4.170 0.003 0.000 0.288 10 I C 0.377 176.503 176.117 0.014 0.000 1.051 10 I CA -0.105 61.215 61.300 0.032 0.000 1.375 10 I CB -0.014 38.047 38.000 0.100 0.000 1.407 10 I HN 0.401 nan 8.210 nan 0.000 0.516 11 V N 2.790 122.681 119.914 -0.038 0.000 3.181 11 V HA 0.825 4.947 4.120 0.003 0.000 0.308 11 V C -0.134 175.900 176.094 -0.100 0.000 1.214 11 V CA -0.807 61.411 62.300 -0.136 0.000 1.053 11 V CB 1.795 33.358 31.823 -0.433 0.000 1.069 11 V HN 0.781 nan 8.190 nan 0.000 0.441 12 T N -0.933 113.552 114.554 -0.115 0.000 2.929 12 T HA 0.886 5.237 4.350 0.003 0.000 0.284 12 T C 0.075 174.724 174.700 -0.084 0.000 1.014 12 T CA -0.084 61.942 62.100 -0.122 0.000 1.051 12 T CB 1.349 70.147 68.868 -0.116 0.000 1.028 12 T HN 1.850 nan 8.240 nan 0.000 0.485 13 G N 1.015 109.813 108.800 -0.002 0.000 2.682 13 G HA2 0.630 4.592 3.960 0.003 0.000 0.300 13 G HA3 0.630 4.592 3.960 0.003 0.000 0.300 13 G C -1.252 173.742 174.900 0.157 0.000 1.391 13 G CA -0.962 44.177 45.100 0.064 0.000 0.990 13 G HN 0.878 nan 8.290 nan 0.000 0.501 14 I N 1.465 122.126 120.570 0.152 0.000 2.354 14 I HA 0.412 4.583 4.170 0.003 0.000 0.292 14 I C -1.257 175.015 176.117 0.260 0.000 0.989 14 I CA -0.868 60.532 61.300 0.166 0.000 1.188 14 I CB 1.815 39.864 38.000 0.083 0.000 1.342 14 I HN 0.519 nan 8.210 nan 0.000 0.457 15 Y N 6.257 126.660 120.300 0.171 0.000 2.361 15 Y HA 0.270 4.819 4.550 -0.001 0.000 0.328 15 Y C -0.122 175.863 175.900 0.142 0.000 1.044 15 Y CA -1.254 56.930 58.100 0.141 0.000 1.085 15 Y CB 1.050 39.582 38.460 0.120 0.000 1.194 15 Y HN 0.506 nan 8.280 nan 0.000 0.438 16 K N 4.823 124.995 120.400 -0.380 0.000 3.156 16 K HA -0.278 4.044 4.320 0.003 0.000 0.266 16 K C 0.656 177.229 176.600 -0.046 0.000 0.966 16 K CA 1.343 57.470 56.287 -0.267 0.000 0.719 16 K CB -1.785 30.499 32.500 -0.360 0.000 1.333 16 K HN 1.346 nan 8.250 nan 0.000 0.468 17 T N -6.262 108.284 114.554 -0.014 0.000 7.013 17 T HA -0.209 4.143 4.350 0.003 0.000 0.288 17 T C 0.667 175.373 174.700 0.011 0.000 2.146 17 T CA 1.438 63.545 62.100 0.011 0.000 3.498 17 T CB -1.711 67.169 68.868 0.020 0.000 1.517 17 T HN 0.871 nan 8.240 nan 0.000 1.113 18 G N 0.625 109.454 108.800 0.049 0.000 2.476 18 G HA2 0.569 4.530 3.960 0.003 0.000 0.286 18 G HA3 0.569 4.530 3.960 0.003 0.000 0.286 18 G C -0.826 173.960 174.900 -0.190 0.000 1.177 18 G CA -0.472 44.571 45.100 -0.094 0.000 0.870 18 G HN 0.695 nan 8.290 nan 0.000 0.528 19 K N 0.263 120.349 120.400 -0.524 0.000 2.443 19 K HA 0.545 4.866 4.320 0.003 0.000 0.252 19 K C -1.702 174.492 176.600 -0.678 0.000 0.933 19 K CA -0.715 55.344 56.287 -0.381 0.000 0.792 19 K CB 1.462 33.843 32.500 -0.198 0.000 1.185 19 K HN 0.516 nan 8.250 nan 0.000 0.425 20 Y N 2.383 122.652 120.300 -0.052 0.000 2.545 20 Y HA 0.471 5.021 4.550 -0.001 0.000 0.348 20 Y C -0.109 175.709 175.900 -0.136 0.000 1.002 20 Y CA -0.991 57.067 58.100 -0.071 0.000 1.039 20 Y CB 1.543 39.987 38.460 -0.026 0.000 1.271 20 Y HN 0.333 nan 8.280 nan 0.000 0.467 21 I N 1.652 122.214 120.570 -0.013 0.000 2.385 21 I HA 0.717 4.889 4.170 0.003 0.000 0.294 21 I C 0.492 176.616 176.117 0.011 0.000 0.988 21 I CA 0.124 61.350 61.300 -0.122 0.000 1.265 21 I CB 1.224 39.064 38.000 -0.267 0.000 1.388 21 I HN 0.806 nan 8.210 nan 0.000 0.480 22 G N 4.337 113.127 108.800 -0.018 0.000 2.682 22 G HA2 0.440 4.402 3.960 0.003 0.000 0.303 22 G HA3 0.440 4.402 3.960 0.003 0.000 0.303 22 G C -1.926 172.956 174.900 -0.030 0.000 1.341 22 G CA -0.412 44.680 45.100 -0.013 0.000 0.784 22 G HN 0.522 nan 8.290 nan 0.000 0.497 23 E N -0.158 120.015 120.200 -0.045 0.000 2.210 23 E HA 0.496 4.848 4.350 0.003 0.000 0.266 23 E C -0.764 175.804 176.600 -0.054 0.000 0.883 23 E CA -0.611 55.763 56.400 -0.042 0.000 0.761 23 E CB 2.287 31.972 29.700 -0.025 0.000 1.156 23 E HN 0.219 nan 8.360 nan 0.000 0.412 24 V N 4.286 124.164 119.914 -0.060 0.000 2.485 24 V HA -0.004 4.118 4.120 0.003 0.000 0.287 24 V C 1.337 177.440 176.094 0.016 0.000 1.022 24 V CA 1.161 63.448 62.300 -0.023 0.000 1.067 24 V CB 0.738 32.538 31.823 -0.040 0.000 0.967 24 V HN 0.920 nan 8.190 nan 0.000 0.479 25 T N 0.503 115.073 114.554 0.026 0.000 2.985 25 T HA 0.254 4.605 4.350 0.003 0.000 0.254 25 T C 0.448 175.171 174.700 0.038 0.000 1.021 25 T CA -0.083 62.026 62.100 0.016 0.000 0.957 25 T CB 0.112 68.968 68.868 -0.020 0.000 1.047 25 T HN 0.526 nan 8.240 nan 0.000 0.511 26 N N -0.346 118.400 118.700 0.077 0.000 2.935 26 N HA 0.484 5.226 4.740 0.003 0.000 0.248 26 N C -1.897 173.689 175.510 0.127 0.000 1.276 26 N CA -0.370 52.725 53.050 0.076 0.000 0.906 26 N CB 2.131 40.635 38.487 0.028 0.000 1.564 26 N HN 0.110 nan 8.380 nan 0.000 0.500 27 S N 0.831 116.581 115.700 0.083 0.000 2.664 27 S HA 0.843 5.315 4.470 0.003 0.000 0.304 27 S C -0.783 173.763 174.600 -0.090 0.000 1.099 27 S CA -0.725 57.461 58.200 -0.024 0.000 1.003 27 S CB 1.873 65.091 63.200 0.031 0.000 1.092 27 S HN 0.668 nan 8.310 nan 0.000 0.525 28 R N 0.305 120.692 120.500 -0.188 0.000 2.739 28 R HA 0.262 4.604 4.340 0.003 0.000 0.266 28 R C -3.370 172.827 176.300 -0.171 0.000 1.044 28 R CA -1.399 54.623 56.100 -0.129 0.000 0.885 28 R CB 0.598 30.844 30.300 -0.090 0.000 1.260 28 R HN 0.325 nan 8.270 nan 0.000 0.477 29 P HA -0.101 nan 4.420 nan 0.000 0.240 29 P C 0.454 177.695 177.300 -0.098 0.000 1.079 29 P CA 2.556 65.603 63.100 -0.088 0.000 0.839 29 P CB -0.164 31.504 31.700 -0.053 0.000 0.750 30 G N 2.053 110.783 108.800 -0.116 0.000 2.184 30 G HA2 -0.204 3.758 3.960 0.003 0.000 0.264 30 G HA3 -0.204 3.758 3.960 0.003 0.000 0.264 30 G C 0.176 175.019 174.900 -0.094 0.000 0.975 30 G CA 0.311 45.365 45.100 -0.078 0.000 0.642 30 G HN 0.965 nan 8.290 nan 0.000 0.536 31 S N -1.552 114.009 115.700 -0.232 0.000 2.615 31 S HA 0.797 5.269 4.470 0.003 0.000 0.269 31 S C -1.206 173.114 174.600 -0.466 0.000 1.161 31 S CA -0.985 57.103 58.200 -0.186 0.000 0.817 31 S CB 2.033 65.205 63.200 -0.046 0.000 1.131 31 S HN 0.819 nan 8.310 nan 0.000 0.467 32 Y N -0.241 120.096 120.300 0.061 0.000 2.477 32 Y HA 0.586 5.131 4.550 -0.007 0.000 0.347 32 Y C -0.315 175.586 175.900 0.002 0.000 0.981 32 Y CA -1.062 57.065 58.100 0.044 0.000 1.033 32 Y CB 2.052 40.547 38.460 0.058 0.000 1.245 32 Y HN 0.633 nan 8.280 nan 0.000 0.455 33 V N 4.194 124.186 119.914 0.130 0.000 2.488 33 V HA 0.325 4.447 4.120 0.003 0.000 0.277 33 V C -0.345 175.768 176.094 0.032 0.000 1.046 33 V CA -0.570 61.754 62.300 0.040 0.000 0.986 33 V CB 0.799 32.624 31.823 0.003 0.000 0.989 33 V HN 0.514 nan 8.190 nan 0.000 0.475 34 V N 5.437 125.332 119.914 -0.033 0.000 2.448 34 V HA 0.374 4.496 4.120 0.003 0.000 0.295 34 V C 0.150 176.171 176.094 -0.122 0.000 1.025 34 V CA -0.964 61.296 62.300 -0.068 0.000 0.859 34 V CB 1.765 33.545 31.823 -0.072 0.000 0.988 34 V HN 0.834 nan 8.190 nan 0.000 0.431 35 K N 4.216 124.547 120.400 -0.116 0.000 2.285 35 K HA 0.431 4.753 4.320 0.003 0.000 0.286 35 K C -0.672 175.836 176.600 -0.153 0.000 1.072 35 K CA -0.377 55.814 56.287 -0.159 0.000 0.913 35 K CB 1.224 33.632 32.500 -0.153 0.000 1.067 35 K HN 0.507 nan 8.250 nan 0.000 0.479 36 V N 7.118 126.916 119.914 -0.193 0.000 2.521 36 V HA 0.003 4.124 4.120 0.003 0.000 0.286 36 V C 1.180 177.267 176.094 -0.012 0.000 1.034 36 V CA 0.232 62.470 62.300 -0.103 0.000 1.045 36 V CB 0.896 32.618 31.823 -0.167 0.000 0.974 36 V HN 0.828 nan 8.190 nan 0.000 0.480 37 L N 3.887 125.207 121.223 0.162 0.000 2.609 37 L HA 0.597 4.939 4.340 0.003 0.000 0.230 37 L C 0.743 177.921 176.870 0.512 0.000 1.064 37 L CA 0.601 55.657 54.840 0.360 0.000 0.873 37 L CB 0.326 42.525 42.059 0.233 0.000 1.139 37 L HN 0.729 nan 8.230 nan 0.000 0.490 38 A N -0.356 122.679 122.820 0.358 0.000 2.612 38 A HA 0.677 4.998 4.320 0.003 0.000 0.293 38 A C -1.419 176.239 177.584 0.123 0.000 1.075 38 A CA -0.396 51.759 52.037 0.197 0.000 0.680 38 A CB 1.573 20.608 19.000 0.058 0.000 1.279 38 A HN -0.215 nan 8.150 nan 0.000 0.411 39 V N 2.088 121.945 119.914 -0.094 0.000 2.398 39 V HA 0.348 4.470 4.120 0.003 0.000 0.286 39 V C 0.692 176.661 176.094 -0.208 0.000 1.026 39 V CA -0.171 62.032 62.300 -0.161 0.000 0.868 39 V CB 1.048 32.735 31.823 -0.226 0.000 0.982 39 V HN 0.843 nan 8.190 nan 0.000 0.443 40 L N 2.889 123.954 121.223 -0.263 0.000 2.316 40 L HA 0.351 4.692 4.340 0.003 0.000 0.207 40 L C 1.000 177.757 176.870 -0.189 0.000 1.070 40 L CA 0.635 55.350 54.840 -0.208 0.000 0.820 40 L CB 0.299 42.234 42.059 -0.206 0.000 0.992 40 L HN 0.564 nan 8.230 nan 0.000 0.466 41 K N -0.182 120.059 120.400 -0.265 0.000 2.565 41 K HA 0.185 4.507 4.320 0.003 0.000 0.249 41 K C -1.072 175.414 176.600 -0.190 0.000 0.958 41 K CA -0.633 55.550 56.287 -0.174 0.000 0.806 41 K CB 1.460 33.876 32.500 -0.141 0.000 1.194 41 K HN -0.094 nan 8.250 nan 0.000 0.434 42 H N 5.192 124.187 119.070 -0.125 0.000 2.683 42 H HA 0.220 4.778 4.556 0.004 0.000 0.339 42 H C -2.210 173.128 175.328 0.017 0.000 1.081 42 H CA -1.089 54.936 56.048 -0.038 0.000 1.432 42 H CB 1.267 31.050 29.762 0.035 0.000 1.462 42 H HN 0.466 nan 8.280 nan 0.000 0.557 43 P HA -0.048 nan 4.420 nan 0.000 0.272 43 P C -0.243 177.160 177.300 0.171 0.000 1.230 43 P CA -0.275 62.832 63.100 0.011 0.000 0.788 43 P CB 1.026 32.723 31.700 -0.005 0.000 0.949 44 V N 2.591 122.599 119.914 0.156 0.000 2.843 44 V HA 0.011 4.133 4.120 0.003 0.000 0.305 44 V C 1.002 177.212 176.094 0.194 0.000 1.065 44 V CA 0.136 62.574 62.300 0.231 0.000 1.116 44 V CB 0.001 31.954 31.823 0.216 0.000 0.968 44 V HN 0.513 nan 8.190 nan 0.000 0.487 45 Q N 1.885 121.814 119.800 0.216 0.000 2.193 45 Q HA 0.725 5.066 4.340 0.003 0.000 0.246 45 Q C 0.453 176.264 176.000 -0.315 0.000 0.959 45 Q CA 0.442 56.257 55.803 0.020 0.000 0.904 45 Q CB 1.594 30.422 28.738 0.151 0.000 1.238 45 Q HN 1.197 nan 8.270 nan 0.000 0.469 60 H N 2.173 121.207 119.070 -0.059 0.000 2.595 60 H HA 0.626 5.183 4.556 0.002 0.000 0.346 60 H C -0.604 174.707 175.328 -0.028 0.000 1.181 60 H CA -0.738 55.310 56.048 0.000 0.000 1.242 60 H CB 0.915 30.667 29.762 -0.016 0.000 1.652 60 H HN 0.544 nan 8.280 nan 0.000 0.548 61 E N 1.201 121.575 120.200 0.290 0.000 2.374 61 E HA 0.223 4.575 4.350 0.003 0.000 0.260 61 E C -0.429 176.354 176.600 0.305 0.000 1.101 61 E CA -1.083 55.454 56.400 0.229 0.000 0.907 61 E CB 1.337 31.123 29.700 0.143 0.000 1.014 61 E HN 0.720 nan 8.360 nan 0.000 0.427 62 R N 1.919 122.560 120.500 0.236 0.000 2.473 62 R HA 0.272 4.614 4.340 0.003 0.000 0.303 62 R C -0.795 175.641 176.300 0.226 0.000 1.002 62 R CA -0.564 55.665 56.100 0.215 0.000 0.884 62 R CB 1.077 31.488 30.300 0.185 0.000 1.173 62 R HN 0.563 nan 8.270 nan 0.000 0.464 63 R N 2.259 122.890 120.500 0.219 0.000 2.539 63 R HA 0.312 4.653 4.340 0.003 0.000 0.275 63 R C 0.087 176.517 176.300 0.216 0.000 1.077 63 R CA 0.018 56.309 56.100 0.319 0.000 1.097 63 R CB 1.170 31.662 30.300 0.319 0.000 1.018 63 R HN 0.687 nan 8.270 nan 0.000 0.483 64 A N 3.384 126.316 122.820 0.188 0.000 2.507 64 A HA 0.090 4.411 4.320 0.003 0.000 0.235 64 A C 0.322 178.031 177.584 0.209 0.000 1.070 64 A CA -0.294 51.842 52.037 0.164 0.000 0.768 64 A CB 0.092 19.163 19.000 0.119 0.000 1.011 64 A HN 0.642 nan 8.150 nan 0.000 0.502 65 L N 0.896 122.183 121.223 0.106 0.000 2.506 65 L HA 0.239 4.581 4.340 0.003 0.000 0.281 65 L C 1.096 177.992 176.870 0.044 0.000 1.228 65 L CA -0.017 54.738 54.840 -0.142 0.000 0.850 65 L CB 0.071 41.733 42.059 -0.662 0.000 1.110 65 L HN 0.842 nan 8.230 nan 0.000 0.496 66 A N 2.952 125.753 122.820 -0.032 0.000 2.287 66 A HA 0.335 4.656 4.320 0.003 0.000 0.273 66 A C -0.463 176.948 177.584 -0.287 0.000 1.091 66 A CA -0.479 51.517 52.037 -0.069 0.000 0.817 66 A CB 0.298 19.255 19.000 -0.072 0.000 1.069 66 A HN 0.507 nan 8.150 nan 0.000 0.492 67 F N 1.342 120.752 119.950 -0.901 0.000 2.602 67 F HA 0.234 4.762 4.527 0.002 0.000 0.385 67 F C 1.446 177.015 175.800 -0.384 0.000 1.063 67 F CA 0.735 58.199 58.000 -0.895 0.000 1.233 67 F CB -0.195 38.166 39.000 -1.066 0.000 1.067 67 F HN 0.779 nan 8.300 nan 0.000 0.564 68 R N 1.794 121.716 120.500 -0.964 0.000 3.994 68 R HA -0.283 4.059 4.340 0.003 0.000 0.403 68 R C 0.260 176.316 176.300 -0.405 0.000 1.126 68 R CA 1.146 56.806 56.100 -0.734 0.000 1.143 68 R CB -1.910 27.893 30.300 -0.828 0.000 1.695 68 R HN 0.798 nan 8.270 nan 0.000 0.555 69 E N 2.069 122.068 120.200 -0.335 0.000 2.452 69 E HA -0.049 4.302 4.350 0.003 0.000 0.261 69 E C -0.335 176.110 176.600 -0.259 0.000 0.987 69 E CA 0.541 56.786 56.400 -0.259 0.000 0.926 69 E CB 0.553 30.106 29.700 -0.246 0.000 0.934 69 E HN 0.097 nan 8.360 nan 0.000 0.452 70 Q N 2.873 122.543 119.800 -0.218 0.000 2.322 70 Q HA 0.307 4.649 4.340 0.003 0.000 0.265 70 Q C -0.772 175.099 176.000 -0.214 0.000 0.985 70 Q CA -0.668 55.017 55.803 -0.196 0.000 0.849 70 Q CB 1.970 30.622 28.738 -0.143 0.000 1.274 70 Q HN 0.619 nan 8.270 nan 0.000 0.449 71 T N -0.485 113.918 114.554 -0.252 0.000 2.893 71 T HA 0.325 4.677 4.350 0.003 0.000 0.293 71 T C -0.547 174.037 174.700 -0.192 0.000 1.027 71 T CA -0.931 60.977 62.100 -0.320 0.000 0.988 71 T CB 1.432 69.891 68.868 -0.681 0.000 1.043 71 T HN 0.446 nan 8.240 nan 0.000 0.461 72 N N 2.291 120.926 118.700 -0.109 0.000 2.475 72 N HA 0.401 5.143 4.740 0.003 0.000 0.267 72 N C -0.889 174.666 175.510 0.074 0.000 1.169 72 N CA -0.320 52.728 53.050 -0.004 0.000 0.947 72 N CB -0.031 38.468 38.487 0.020 0.000 1.061 72 N HN 0.666 nan 8.380 nan 0.000 0.466 73 I N 4.433 125.066 120.570 0.106 0.000 2.466 73 I HA 0.358 4.529 4.170 0.003 0.000 0.289 73 I C -2.215 174.004 176.117 0.170 0.000 1.026 73 I CA -2.426 58.977 61.300 0.172 0.000 1.078 73 I CB 2.355 40.450 38.000 0.158 0.000 1.249 73 I HN 0.395 nan 8.210 nan 0.000 0.429 74 P HA -0.001 nan 4.420 nan 0.000 0.266 74 P C 0.523 177.943 177.300 0.199 0.000 1.195 74 P CA -0.139 63.038 63.100 0.128 0.000 0.768 74 P CB 0.468 32.227 31.700 0.098 0.000 0.838 75 E N 1.942 122.274 120.200 0.220 0.000 2.204 75 E HA -0.219 4.132 4.350 0.003 0.000 0.195 75 E C -0.154 176.643 176.600 0.328 0.000 0.990 75 E CA 0.861 57.504 56.400 0.404 0.000 0.821 75 E CB -0.194 29.726 29.700 0.367 0.000 0.750 75 E HN 0.499 nan 8.360 nan 0.000 0.477 79 K N 2.540 122.814 120.400 -0.210 0.000 2.464 79 K HA 0.503 4.824 4.320 0.003 0.000 0.253 79 K C -0.609 175.901 176.600 -0.150 0.000 0.933 79 K CA -0.958 55.309 56.287 -0.034 0.000 0.801 79 K CB 2.583 35.121 32.500 0.064 0.000 1.271 79 K HN 0.757 nan 8.250 nan 0.000 0.430 80 K N 2.723 123.165 120.400 0.071 0.000 2.511 80 K HA -0.115 4.207 4.320 0.003 0.000 0.280 80 K C -1.307 175.357 176.600 0.107 0.000 1.008 80 K CA 0.457 56.794 56.287 0.083 0.000 1.050 80 K CB 0.236 32.855 32.500 0.200 0.000 0.889 80 K HN 0.441 nan 8.250 nan 0.000 0.484 81 Y N 3.518 123.789 120.300 -0.048 0.000 2.326 81 Y HA 0.198 4.746 4.550 -0.005 0.000 0.329 81 Y C -0.315 175.578 175.900 -0.012 0.000 0.973 81 Y CA -0.467 57.616 58.100 -0.028 0.000 1.162 81 Y CB 1.537 39.973 38.460 -0.040 0.000 1.147 81 Y HN 0.697 nan 8.280 nan 0.000 0.456 82 E N 3.709 123.581 120.200 -0.546 0.000 2.501 82 E HA 0.196 4.548 4.350 0.003 0.000 0.201 82 E C 0.722 176.968 176.600 -0.590 0.000 1.016 82 E CA 0.038 56.184 56.400 -0.424 0.000 0.920 82 E CB 0.882 30.453 29.700 -0.215 0.000 1.023 82 E HN 0.859 nan 8.360 nan 0.000 0.474 83 G N 0.952 108.985 108.800 -1.279 0.000 2.588 83 G HA2 0.134 4.096 3.960 0.003 0.000 0.278 83 G HA3 0.134 4.096 3.960 0.003 0.000 0.278 83 G C 0.049 174.803 174.900 -0.243 0.000 1.307 83 G CA -0.499 44.178 45.100 -0.705 0.000 1.016 83 G HN -0.037 nan 8.290 nan 0.000 0.503 84 E N -1.070 119.139 120.200 0.015 0.000 2.390 84 E HA 0.163 4.515 4.350 0.003 0.000 0.261 84 E C -0.269 176.471 176.600 0.233 0.000 1.076 84 E CA 0.164 56.622 56.400 0.097 0.000 0.905 84 E CB 1.353 31.090 29.700 0.062 0.000 0.984 84 E HN 0.201 nan 8.360 nan 0.000 0.427 85 I N 4.396 125.071 120.570 0.175 0.000 2.304 85 I HA 0.195 4.366 4.170 0.003 0.000 0.291 85 I C -1.788 174.386 176.117 0.095 0.000 1.018 85 I CA -2.017 59.382 61.300 0.165 0.000 1.260 85 I CB 0.577 38.667 38.000 0.151 0.000 1.390 85 I HN 0.274 nan 8.210 nan 0.000 0.475 86 P HA 0.111 nan 4.420 nan 0.000 0.274 86 P C -0.780 176.530 177.300 0.016 0.000 1.246 86 P CA -0.390 62.725 63.100 0.025 0.000 0.795 86 P CB 0.602 32.297 31.700 -0.007 0.000 1.006 87 D N -0.410 119.982 120.400 -0.012 0.000 2.458 87 D HA -0.103 4.539 4.640 0.003 0.000 0.243 87 D C 1.080 177.351 176.300 -0.049 0.000 1.146 87 D CA 0.027 54.004 54.000 -0.039 0.000 0.877 87 D CB 0.200 40.970 40.800 -0.051 0.000 1.176 87 D HN 0.382 nan 8.370 nan 0.000 0.461 88 Y N 2.949 123.135 120.300 -0.190 0.000 2.097 88 Y HA -0.267 4.284 4.550 0.001 0.000 0.282 88 Y C 2.083 177.915 175.900 -0.114 0.000 1.152 88 Y CA 2.180 60.198 58.100 -0.138 0.000 1.136 88 Y CB -0.484 37.822 38.460 -0.256 0.000 0.975 88 Y HN 0.477 nan 8.280 nan 0.000 0.498 89 T N -0.042 114.508 114.554 -0.007 0.000 2.708 89 T HA -0.201 4.150 4.350 0.003 0.000 0.266 89 T C 1.609 176.235 174.700 -0.123 0.000 1.037 89 T CA 1.693 63.765 62.100 -0.046 0.000 1.146 89 T CB -0.311 68.570 68.868 0.021 0.000 0.865 89 T HN 0.264 nan 8.240 nan 0.000 0.435 90 E N 1.212 121.354 120.200 -0.096 0.000 2.110 90 E HA -0.100 4.252 4.350 0.003 0.000 0.193 90 E C 2.440 178.971 176.600 -0.115 0.000 0.988 90 E CA 1.294 57.644 56.400 -0.084 0.000 0.804 90 E CB -0.294 29.373 29.700 -0.056 0.000 0.745 90 E HN 0.584 nan 8.360 nan 0.000 0.458 91 S N -0.138 115.465 115.700 -0.161 0.000 2.368 91 S HA -0.167 4.305 4.470 0.003 0.000 0.225 91 S C 1.996 176.465 174.600 -0.219 0.000 1.030 91 S CA 1.096 59.191 58.200 -0.176 0.000 0.999 91 S CB -0.525 62.566 63.200 -0.183 0.000 0.844 91 S HN 0.286 nan 8.310 nan 0.000 0.459 92 L N 1.873 122.892 121.223 -0.340 0.000 2.017 92 L HA 0.079 4.421 4.340 0.003 0.000 0.208 92 L C 2.526 179.306 176.870 -0.151 0.000 1.073 92 L CA 2.024 56.678 54.840 -0.310 0.000 0.745 92 L CB -0.929 40.831 42.059 -0.499 0.000 0.894 92 L HN 0.355 nan 8.230 nan 0.000 0.432 93 K N -0.877 119.450 120.400 -0.120 0.000 2.032 93 K HA -0.243 4.079 4.320 0.003 0.000 0.209 93 K C 2.182 178.752 176.600 -0.050 0.000 1.048 93 K CA 2.053 58.308 56.287 -0.054 0.000 0.927 93 K CB -0.399 32.078 32.500 -0.038 0.000 0.712 93 K HN 0.323 nan 8.250 nan 0.000 0.441 94 L N 1.002 122.187 121.223 -0.064 0.000 1.994 94 L HA -0.139 4.203 4.340 0.003 0.000 0.208 94 L C 2.266 179.105 176.870 -0.051 0.000 1.071 94 L CA 2.239 57.047 54.840 -0.053 0.000 0.745 94 L CB -0.862 41.163 42.059 -0.057 0.000 0.892 94 L HN 0.252 nan 8.230 nan 0.000 0.431 95 A N -0.728 122.055 122.820 -0.062 0.000 1.917 95 A HA -0.258 4.064 4.320 0.003 0.000 0.219 95 A C 2.276 179.853 177.584 -0.012 0.000 1.182 95 A CA 2.265 54.279 52.037 -0.038 0.000 0.633 95 A CB -1.102 17.873 19.000 -0.041 0.000 0.819 95 A HN 0.499 nan 8.150 nan 0.000 0.448 96 L N -0.270 120.931 121.223 -0.035 0.000 2.056 96 L HA -0.112 4.230 4.340 0.003 0.000 0.207 96 L C 2.264 179.107 176.870 -0.044 0.000 1.078 96 L CA 2.358 57.147 54.840 -0.086 0.000 0.749 96 L CB -0.619 41.382 42.059 -0.095 0.000 0.901 96 L HN 0.520 nan 8.230 nan 0.000 0.433 97 E N -1.430 118.753 120.200 -0.029 0.000 2.077 97 E HA -0.198 4.154 4.350 0.003 0.000 0.193 97 E C 1.943 178.531 176.600 -0.021 0.000 0.989 97 E CA 1.731 58.120 56.400 -0.017 0.000 0.800 97 E CB -0.171 29.519 29.700 -0.016 0.000 0.746 97 E HN 0.495 nan 8.360 nan 0.000 0.452 98 T N 0.910 115.445 114.554 -0.032 0.000 2.684 98 T HA -0.210 4.142 4.350 0.003 0.000 0.267 98 T C 1.153 175.812 174.700 -0.068 0.000 1.036 98 T CA 0.994 63.067 62.100 -0.045 0.000 1.148 98 T CB -0.137 68.704 68.868 -0.046 0.000 0.863 98 T HN 0.206 nan 8.240 nan 0.000 0.436 102 S N -0.039 115.559 115.700 -0.170 0.000 2.469 102 S HA -0.011 4.461 4.470 0.003 0.000 0.238 102 S C 1.147 175.574 174.600 -0.288 0.000 0.998 102 S CA 0.790 58.821 58.200 -0.282 0.000 0.957 102 S CB -0.522 62.421 63.200 -0.427 0.000 0.764 102 S HN 0.197 nan 8.310 nan 0.000 0.514 103 F N 2.552 122.516 119.950 0.024 0.000 2.765 103 F HA 0.273 4.803 4.527 0.004 0.000 0.302 103 F C 2.492 178.300 175.800 0.013 0.000 1.111 103 F CA -0.143 57.872 58.000 0.025 0.000 1.359 103 F CB -0.501 38.504 39.000 0.008 0.000 1.097 103 F HN 0.362 nan 8.300 nan 0.000 0.577 104 S N 0.208 115.988 115.700 0.134 0.000 2.407 104 S HA -0.250 4.222 4.470 0.003 0.000 0.235 104 S C 1.346 175.990 174.600 0.072 0.000 1.036 104 S CA 1.733 59.984 58.200 0.085 0.000 1.013 104 S CB -0.407 62.819 63.200 0.044 0.000 0.820 104 S HN 0.568 nan 8.310 nan 0.000 0.476 105 E N 0.622 120.867 120.200 0.074 0.000 2.569 105 E HA 0.221 4.573 4.350 0.003 0.000 0.205 105 E C -0.911 175.735 176.600 0.078 0.000 1.006 105 E CA -0.186 56.250 56.400 0.059 0.000 0.985 105 E CB 0.422 30.146 29.700 0.040 0.000 1.060 105 E HN 0.373 nan 8.360 nan 0.000 0.460 106 D N 1.433 121.904 120.400 0.119 0.000 2.427 106 D HA 0.023 4.665 4.640 0.003 0.000 0.226 106 D C -0.357 175.999 176.300 0.093 0.000 1.076 106 D CA -0.401 53.685 54.000 0.144 0.000 0.849 106 D CB 0.945 41.914 40.800 0.281 0.000 1.052 106 D HN 0.030 nan 8.370 nan 0.000 0.515 107 D N 0.694 121.131 120.400 0.062 0.000 2.336 107 D HA 0.014 4.656 4.640 0.003 0.000 0.228 107 D C 0.525 176.838 176.300 0.022 0.000 1.120 107 D CA -0.408 53.609 54.000 0.029 0.000 0.839 107 D CB -0.033 40.779 40.800 0.019 0.000 0.932 107 D HN 0.141 nan 8.370 nan 0.000 0.509 108 S N -0.381 115.347 115.700 0.047 0.000 2.585 108 S HA 0.228 4.700 4.470 0.003 0.000 0.273 108 S C -1.450 173.153 174.600 0.005 0.000 1.339 108 S CA -1.002 57.229 58.200 0.052 0.000 1.028 108 S CB 1.465 64.737 63.200 0.120 0.000 0.906 108 S HN -0.190 nan 8.310 nan 0.000 0.528 109 P HA -0.079 nan 4.420 nan 0.000 0.218 109 P C 1.076 178.325 177.300 -0.085 0.000 1.148 109 P CA 0.852 63.923 63.100 -0.047 0.000 0.822 109 P CB -0.063 31.630 31.700 -0.013 0.000 0.784 110 F N 0.696 120.581 119.950 -0.109 0.000 2.113 110 F HA -0.083 4.446 4.527 0.003 0.000 0.297 110 F C 2.175 177.823 175.800 -0.254 0.000 1.103 110 F CA 1.407 59.347 58.000 -0.099 0.000 1.248 110 F CB -0.839 38.188 39.000 0.045 0.000 0.999 110 F HN -0.138 nan 8.300 nan 0.000 0.475 111 A N 0.225 122.891 122.820 -0.257 0.000 1.883 111 A HA -0.274 4.048 4.320 0.003 0.000 0.217 111 A C 2.296 179.440 177.584 -0.733 0.000 1.186 111 A CA 1.973 53.584 52.037 -0.710 0.000 0.624 111 A CB -1.196 17.673 19.000 -0.219 0.000 0.822 111 A HN 0.583 nan 8.150 nan 0.000 0.444 112 E N -0.839 119.105 120.200 -0.426 0.000 2.038 112 E HA -0.284 4.068 4.350 0.003 0.000 0.195 112 E C 2.335 178.654 176.600 -0.469 0.000 1.000 112 E CA 1.593 57.777 56.400 -0.360 0.000 0.803 112 E CB -0.102 29.453 29.700 -0.240 0.000 0.750 112 E HN 0.380 nan 8.360 nan 0.000 0.448 113 R N 0.388 120.521 120.500 -0.613 0.000 2.075 113 R HA -0.019 4.323 4.340 0.003 0.000 0.232 113 R C 2.438 178.208 176.300 -0.883 0.000 1.126 113 R CA 1.698 57.290 56.100 -0.847 0.000 0.963 113 R CB -0.604 28.944 30.300 -1.254 0.000 0.858 113 R HN 0.045 nan 8.270 nan 0.000 0.435 114 S N 0.533 115.689 115.700 -0.907 0.000 2.356 114 S HA -0.142 4.330 4.470 0.003 0.000 0.223 114 S C 1.688 176.047 174.600 -0.401 0.000 1.032 114 S CA 1.254 59.103 58.200 -0.585 0.000 1.005 114 S CB -0.432 62.219 63.200 -0.915 0.000 0.867 114 S HN 0.241 nan 8.310 nan 0.000 0.449 115 L N 2.222 123.131 121.223 -0.525 0.000 2.046 115 L HA -0.125 4.217 4.340 0.003 0.000 0.208 115 L C 2.161 178.928 176.870 -0.171 0.000 1.077 115 L CA 1.761 56.442 54.840 -0.265 0.000 0.747 115 L CB -0.728 41.185 42.059 -0.243 0.000 0.896 115 L HN 0.290 nan 8.230 nan 0.000 0.432 116 E N -1.156 118.915 120.200 -0.215 0.000 2.049 116 E HA -0.257 4.095 4.350 0.003 0.000 0.198 116 E C 1.959 178.498 176.600 -0.102 0.000 1.007 116 E CA 2.031 58.338 56.400 -0.155 0.000 0.809 116 E CB -0.536 29.049 29.700 -0.192 0.000 0.749 116 E HN 0.542 nan 8.360 nan 0.000 0.450 117 T N 1.959 116.455 114.554 -0.096 0.000 2.684 117 T HA -0.145 4.206 4.350 0.003 0.000 0.267 117 T C 2.065 176.762 174.700 -0.005 0.000 1.036 117 T CA 1.084 63.185 62.100 0.002 0.000 1.148 117 T CB -0.275 68.674 68.868 0.135 0.000 0.863 117 T HN 0.078 nan 8.240 nan 0.000 0.436 118 L N 0.625 121.841 121.223 -0.013 0.000 2.093 118 L HA -0.110 4.232 4.340 0.003 0.000 0.208 118 L C 2.872 179.711 176.870 -0.052 0.000 1.085 118 L CA 1.243 56.065 54.840 -0.029 0.000 0.755 118 L CB -0.638 41.422 42.059 0.002 0.000 0.904 118 L HN 0.287 nan 8.230 nan 0.000 0.435 119 Q N -0.471 119.301 119.800 -0.047 0.000 2.084 119 Q HA -0.283 4.059 4.340 0.003 0.000 0.202 119 Q C 2.272 178.241 176.000 -0.052 0.000 0.978 119 Q CA 1.667 57.444 55.803 -0.043 0.000 0.844 119 Q CB -0.118 28.594 28.738 -0.044 0.000 0.898 119 Q HN 0.336 nan 8.270 nan 0.000 0.426 120 Q N 0.871 120.636 119.800 -0.059 0.000 2.046 120 Q HA -0.091 4.251 4.340 0.003 0.000 0.200 120 Q C 1.861 177.790 176.000 -0.119 0.000 0.975 120 Q CA 1.320 57.083 55.803 -0.067 0.000 0.836 120 Q CB -0.311 28.396 28.738 -0.051 0.000 0.896 120 Q HN 0.378 nan 8.270 nan 0.000 0.428 121 L N 0.445 121.569 121.223 -0.165 0.000 2.043 121 L HA -0.259 4.082 4.340 0.003 0.000 0.212 121 L C 2.519 179.125 176.870 -0.440 0.000 1.075 121 L CA 1.868 56.476 54.840 -0.388 0.000 0.752 121 L CB -0.503 41.352 42.059 -0.340 0.000 0.891 121 L HN 0.313 nan 8.230 nan 0.000 0.432 122 K N 0.436 120.748 120.400 -0.147 0.000 2.103 122 K HA -0.230 4.092 4.320 0.003 0.000 0.207 122 K C 2.047 178.658 176.600 0.019 0.000 1.048 122 K CA 1.547 57.843 56.287 0.015 0.000 0.930 122 K CB 0.081 32.589 32.500 0.014 0.000 0.716 122 K HN 0.281 nan 8.250 nan 0.000 0.444 123 K N 0.127 120.507 120.400 -0.034 0.000 2.076 123 K HA -0.083 4.239 4.320 0.003 0.000 0.204 123 K C 1.726 178.320 176.600 -0.009 0.000 1.051 123 K CA 1.383 57.664 56.287 -0.011 0.000 0.949 123 K CB -0.025 32.463 32.500 -0.021 0.000 0.726 123 K HN 0.174 nan 8.250 nan 0.000 0.443 124 D N 0.391 120.743 120.400 -0.080 0.000 2.144 124 D HA -0.157 4.484 4.640 0.003 0.000 0.199 124 D C 1.644 177.968 176.300 0.040 0.000 0.984 124 D CA 1.252 55.209 54.000 -0.072 0.000 0.834 124 D CB -0.223 40.473 40.800 -0.174 0.000 0.955 124 D HN 0.196 nan 8.370 nan 0.000 0.465 125 Y N 0.315 120.657 120.300 0.069 0.000 2.571 125 Y HA -0.011 4.541 4.550 0.004 0.000 0.294 125 Y C 0.954 176.897 175.900 0.071 0.000 1.141 125 Y CA 0.294 58.446 58.100 0.088 0.000 1.308 125 Y CB 0.031 38.549 38.460 0.098 0.000 1.002 125 Y HN -0.193 nan 8.280 nan 0.000 0.551 126 K N -1.394 119.122 120.400 0.193 0.000 3.395 126 K HA -0.136 4.186 4.320 0.003 0.000 0.293 126 K C -0.774 175.887 176.600 0.102 0.000 1.344 126 K CA 0.440 56.799 56.287 0.119 0.000 0.864 126 K CB -1.988 30.576 32.500 0.106 0.000 1.483 126 K HN 0.254 nan 8.250 nan 0.000 0.497 127 L N 0.000 121.295 121.223 0.120 0.000 2.949 127 L HA 0.000 4.342 4.340 0.003 0.000 0.249 127 L CA 0.000 54.891 54.840 0.085 0.000 0.813 127 L CB 0.000 42.121 42.059 0.103 0.000 0.961 127 L HN 0.000 nan 8.230 nan 0.000 0.502